| General Information | |
|---|---|
| ZINC ID | ZINC000066066308 |
| Molecular Weight (Da) | 380 |
| SMILES | CCC(C)(C)C(=O)Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCCC2)c1 |
| Molecular Formula | C21N1O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.996 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.92 |
| Activity (Ki) in nM | 8.913 |
| Polar Surface Area (PSA) | 62.83 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | - |
| Cyp2c9 substrate | + |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.67913556 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.25 |
| Xlogp3 | 4.38 |
| Wlogp | 5.12 |
| Mlogp | 3.04 |
| Silicos-it log p | 4.59 |
| Consensus log p | 4.07 |
| Esol log s | -4.73 |
| Esol solubility (mg/ml) | 0.00711 |
| Esol solubility (mol/l) | 0.0000187 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 0.00146 |
| Ali solubility (mol/l) | 0.00000384 |
| Ali class | Moderately |
| Silicos-it logsw | -6.01 |
| Silicos-it solubility (mg/ml) | 0.000373 |
| Silicos-it solubility (mol/l) | 0.00000098 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.88 |
| Logd | 4.201 |
| Logp | 5.049 |
| F (20%) | 0.998 |
| F (30%) | 0.972 |
| Mdck | 1.39E-05 |
| Ppb | 0.97 |
| Vdss | 0.708 |
| Fu | 0.0369 |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.755 |
| Cyp2c19-sub | 0.954 |
| Cl | 9.423 |
| T12 | 0.28 |
| H-ht | 0.192 |
| Dili | 0.927 |
| Roa | 0.511 |
| Fdamdd | 0.841 |
| Skinsen | 0.056 |
| Ec | 0.004 |
| Ei | 0.03 |
| Respiratory | 0.916 |
| Bcf | 0.974 |
| Igc50 | 4.664 |
| Lc50 | 5.099 |
| Lc50dm | 4.898 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.055 |
| Nr-aromatase | 0.713 |
| Nr-er | 0.235 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.509 |
| Sr-are | 0.805 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.004 |
| Vol | 399.99 |
| Dense | 0.948 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.735 |
| Synth | 2.454 |
| Fsp3 | 0.667 |
| Mce-18 | 42.171 |
| Natural product-likeness | -1.093 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |